Density functional theory investigation of the layered uranium oxides U3O8 and U2O5-Reference-Cited by-同舟云学术

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Density functional theory investigation of the layered uranium oxides U3O8 and U2O5

Published:2015 Issue:6 Volume:44 Page:2613-2622
ISSN:1477-9226
Container-title:Dalton Transactions
language:en
Short-container-title:Dalton Trans.

Author:

Brincat Nicholas A.¹²³⁴,Parker Stephen C.¹²³⁴,Molinari Marco¹²³⁴,Allen Geoffrey C.⁵⁶⁷⁴,Storr Mark T.⁸⁹¹⁰¹¹⁴

Affiliation:

1. Department of Chemistry

2. University of Bath

3. Bath

4. UK

5. Interface Analysis Centre

6. University of Bristol

7. Bristol

8. AWE

9. Aldermaston

10. Reading

11. Berkshire

Abstract

New predictions of structural, electronic and mechanical properties of layered uranium oxides using DFT + U calculations.

Funder

University of Bath

Engineering and Physical Sciences Research Council

Atomic Weapons Establishment

Publisher

Royal Society of Chemistry (RSC)

Subject

Inorganic Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2015/DT/C4DT02493A

Reference55 articles.

1. A review of the oxidation of uranium dioxide at temperatures below 400°C

2. A detailed study of UO2 to U3O8 oxidation phases and the associated rate-limiting steps

3. Computer simulation of defect clusters in UO2 and their dependence on composition

4. The uranium-oxygen system at high pressure

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